CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00268_p0 (223)

Formula C₁₆H₂₄N₂O

MW 260.38

InChIKey UHSKFQJFRQCDBE-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.9837

PSA 32.34

MR 83.2457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.14793

PM7_Total_Energy_ev -2957.63619

PM7_Electronic_Energy_ev -21706.4797

PM7_Dipole_Debye 2.64779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 319.79

PM7_COSMO_Volue_cubic_ang 351.27

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.324712159377147

OPENEYE_Name 4-[2-(dipropylamino)ethyl]indolin-2-one

SMILES c1cc(c2c(c1)NC(=O)C2)CCN(CCC)CCC

Canonical_SMILES CCCN(CCC)CCc1cccc2c1CC(=O)N2

InChI 1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)

AuxInfo 1/1/N:9,10,12,13,1,2,3,11,15,16,14,8,5,4,6,7,17,18,19/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;;;s5;s9;s10;s11;s12;s13;s6s7;s14s15s16;d7;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:0,1.0058,0;;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;-1.7324,-4.9964,0;3.4637,-4.9992,0;.8675,-1.4978,0;-.8661,-4.4969,0;2.598,-4.4987,0;.867,-2.4978,0;.0002,-3.9973,0;1.7322,-3.9983,0;2.6938,1.3169,0;.8664,-3.4978,0;4.2858,.5024,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-1.4826,-5.4296,0;-1.9822,-4.5633,0;-2.1656,-5.2462,0;3.714,-4.5663,0;3.2135,-5.432,0;3.8966,-5.2494,0;1.3675,-1.4981,0;.3675,-1.4975,0;-.6164,-4.93,0;-1.1159,-4.0638,0;2.3477,-4.9316,0;2.8482,-4.0658,0;.367,-2.4975,0;1.367,-2.4981,0;.2499,-4.4305,0;-.2496,-3.5642,0;1.482,-4.4311,0;1.9824,-3.5654,0;2.8483,1.7924,0;

Duplicates DB00268_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p0.sdf

Formula	C₁₆H₂₄N₂O
MW	260.38
InChIKey	UHSKFQJFRQCDBE-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.9837
PSA	32.34
MR	83.2457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.14793
PM7_Total_Energy_ev	-2957.63619
PM7_Electronic_Energy_ev	-21706.4797
PM7_Dipole_Debye	2.64779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	319.79
PM7_COSMO_Volue_cubic_ang	351.27
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.324712159377147
OPENEYE_Name	4-[2-(dipropylamino)ethyl]indolin-2-one
SMILES	c1cc(c2c(c1)NC(=O)C2)CCN(CCC)CCC
Canonical_SMILES	CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChI	1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)
AuxInfo	1/1/N:9,10,12,13,1,2,3,11,15,16,14,8,5,4,6,7,17,18,19/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;;;s5;s9;s10;s11;s12;s13;s6s7;s14s15s16;d7;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:0,1.0058,0;;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;-1.7324,-4.9964,0;3.4637,-4.9992,0;.8675,-1.4978,0;-.8661,-4.4969,0;2.598,-4.4987,0;.867,-2.4978,0;.0002,-3.9973,0;1.7322,-3.9983,0;2.6938,1.3169,0;.8664,-3.4978,0;4.2858,.5024,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-1.4826,-5.4296,0;-1.9822,-4.5633,0;-2.1656,-5.2462,0;3.714,-4.5663,0;3.2135,-5.432,0;3.8966,-5.2494,0;1.3675,-1.4981,0;.3675,-1.4975,0;-.6164,-4.93,0;-1.1159,-4.0638,0;2.3477,-4.9316,0;2.8482,-4.0658,0;.367,-2.4975,0;1.367,-2.4981,0;.2499,-4.4305,0;-.2496,-3.5642,0;1.482,-4.4311,0;1.9824,-3.5654,0;2.8483,1.7924,0;
Duplicates	DB00268_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00268_p0.sdf